1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea

C33H31F5N6O2 — CID 137495093

About 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea

1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 137495093) has the molecular formula C33H31F5N6O2 and a molecular weight of 638.64 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 137495093
• Molecular Formula: C33H31F5N6O2
• Molecular Weight: 638.64 g/mol
• Exact Mass: 638.24
• IUPAC Name: 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: Cc1c(-c2ccc3c(cnn3C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1C[C@@H](CCOC(F)(F)F)C[C@H]1c1ccc(F)c(F)c1
• InChI: InChI=1S/C33H31F5N6O2/c1-19-30(22-9-11-29-23(16-22)18-39-43(29)2)42-44(24-6-4-3-5-7-24)31(19)41-32(45)40-28-15-20(12-13-46-33(36,37)38)14-25(28)21-8-10-26(34)27(35)17-21/h3-11,16-18,20,25,28H,12-15H2,1-2H3,(H2,40,41,45)/t20-,25-,28+/m0/s1
• InChIKey: HEPLUBLWHXPBRD-OOYKWLJTSA-N
• XLogP: 7.62
• TPSA: 86.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.64
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea (CID 137495093) is 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2ccc3c(cnn3C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1C[C@@H](CCOC(F)(F)F)C[C@H]1c1ccc(F)c(F)c1.

What is the InChIKey of 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is HEPLUBLWHXPBRD-OOYKWLJTSA-N. The full InChI is InChI=1S/C33H31F5N6O2/c1-19-30(22-9-11-29-23(16-22)18-39-43(29)2)42-44(24-6-4-3-5-7-24)31(19)41-32(45)40-28-15-20(12-13-46-33(36,37)38)14-25(28)21-8-10-26(34)27(35)17-21/h3-11,16-18,20,25,28H,12-15H2,1-2H3,(H2,40,41,45)/t20-,25-,28+/m0/s1.

What are the key properties of 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea?

1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 638.64 g/mol, XLogP of 7.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 137495093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).